ChemSpider 2D Image | 2-(4-Biphenylyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin | C21H20N2

2-(4-Biphenylyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin

  • Molecular FormulaC21H20N2
  • Average mass300.397 Da
  • Monoisotopic mass300.162659 Da
  • ChemSpider ID2052186

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-1,5-Benzodiazepine, 2-[1,1'-biphenyl]-4-yl-2,3,4,5-tetrahydro- [ACD/Index Name]
2-(4-Biphenylyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin
2-(4-Biphenylyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine [ACD/IUPAC Name]
2-(4-Biphénylyl)-2,3,4,5-tétrahydro-1H-1,5-benzodiazépine [French] [ACD/IUPAC Name]
2-(Biphenyl-4-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
2-Biphenyl-4-yl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine
904814-74-0 [RN]
2-([1,1'-Biphenyl]-4-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
2-([1,1'-Biphenyl]-4-yl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 506.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.6±3.0 kJ/mol
    Flash Point: 328.0±21.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 8.23
    ACD/KOC (pH 5.5): 34.64
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 207.66
    ACD/KOC (pH 7.4): 874.46
    Polar Surface Area: 24 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 275.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.114
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16774 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.155E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2651
   Biowin2 (Non-Linear Model)     :   0.0365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2025  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3604
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9489
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  27.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.6399 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.150 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.561E+005
      Log Koc:  5.659 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.943 (BCF = 876.1)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.6E+007  hours   (3.583E+006 days)
    Half-Life from Model Lake : 9.382E+008  hours   (3.909E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0006          2.3          1000       
   Water     9.32            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 2.07e+003 hr

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